benzenesulfonic acid; (2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile

Systemtic Name: benzenesulfonic acid; (2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile Openeye Name: benzenesulfonic acid; (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile CAS Name: benzenesulfonic acid; (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile IUPAC Name: benzenesulfonic acid; (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile Traditional Name: besylic acid; (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile Formula: C23H31N3O5S MolecularWeight: 461.57434

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N.C1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N.C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C17H25N3O2.C6H6O3S/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16;7-10(8,9)6-4-2-1-3-5-6/h12-14,19,22H,1-8,10-11H2;1-5H,(H,7,8,9)/t12?,13?,14-,16?,17?;/m0./s1